(1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate

C22H18N6OS — CID 3793539

IUPAC(1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
SMILESCc1ccc(NN=C(Sc2nnnn2-c2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18N6OS/c1-16-12-14-18(15-13-16)23-24-21(20(29)17-8-4-2-5-9-17)30-22-25-26-27-28(22)19-10-6-3-7-11-19/h2-15,23H,1H3
InChIKeyPJDKOAHSAXFFTC-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.37
Rot. Bonds6

About (1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate

(1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate (PubChem CID 3793539) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
PubChem CID3793539
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name(1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
SMILESCc1ccc(NN=C(Sc2nnnn2-c2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18N6OS/c1-16-12-14-18(15-13-16)23-24-21(20(29)17-8-4-2-5-9-17)30-22-25-26-27-28(22)19-10-6-3-7-11-19/h2-15,23H,1H3
InChIKeyPJDKOAHSAXFFTC-UHFFFAOYSA-N
XLogP4.37
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
1-phenyl-1H-tetrazol-5-yl (1E)-N-(4-bromophenyl)-2-oxo-2-phenylethanehydrazonothioate
CID 5618706
1-phenyl-1H-tetrazol-5-yl (1E)-2-oxo-N,2-diphenylethanehydrazonothioate
CID 6375113
(1-phenyltetrazol-5-yl) N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate
CID 6377714
4-[5-[2-Oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
CID 1017548
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
(1-phenyltetrazol-5-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
CID 6375161
N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide
CID 1452367
4-(5-Benzylsulfanyltetrazol-1-yl)benzamide
CID 661352
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl (1Z)-N-(4-methylphenyl)-2-oxopropanehydrazonothioate
CID 5843639
Tetrazole, 1-phenyl-5-(4-fluorobenzoylmethylthio)-
CID 579442

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate?
The IUPAC name of (1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate (CID 3793539) is (1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate.
What is the SMILES notation for (1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate?
The canonical SMILES for (1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate is Cc1ccc(NN=C(Sc2nnnn2-c2ccccc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of (1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate?
The InChIKey is PJDKOAHSAXFFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-16-12-14-18(15-13-16)23-24-21(20(29)17-8-4-2-5-9-17)30-22-25-26-27-28(22)19-10-6-3-7-11-19/h2-15,23H,1H3.
What are the key properties of (1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate?
(1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate has a molecular weight of 414.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate is sourced from PubChem (CID 3793539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).